Aryl-Csp(3) bond rotation barriers of 2-aryl perhydropyrrolo[3,4-c]pyrrole-1,3-diones

J Org Chem. 2009 Aug 7;74(15):5481-5. doi: 10.1021/jo901123c.

Abstract

The static and dynamic features of 2-aryl perhydropyrrolo[3,4-c]pyrrole-1,3-diones bearing N-acyl substituents have been assessed with the aid of crystal structures and VT NMR spectra. Rotation barriers for the aryl-Csp(3) bonds in these molecules show surprising variation. Amide-substituted derivatives and fused piperazinediones (six-membered fusion) exhibit very substantial barriers of 14-15 kcal/mol. Fused benzodiazepinediones (seven-membered fusion) have lower but still significant barriers (10 kcal/mol), while fused hydantoins (five-membered fusion) have barriers that are too low to measure by VT NMR (< or =10 kcal/mol). A rationale for the origin of the barriers is presented.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Crystallography, X-Ray
  • Models, Molecular
  • Molecular Conformation
  • Pyrroles / chemistry*
  • Rotation
  • Stereoisomerism
  • Thermodynamics*

Substances

  • Pyrroles
  • perhydropyrrolo(3,4-c)pyrrole-1,3-dione